MMsINC Database Search


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MMsINC code: MMs02015670

Type: Neutral
Formula: C₂₁H₁₇NO₅S

SMILES:

s1c(cc(NC(=O)C2Oc3c(OC2)cccc3)c1C(OC)=O)-c1ccccc1

InChI:

InChI=1/C21H17NO5S/c1-25-21(24)19-14(11-18(28-19)13-7-3-2-4-8-13)22-20(23)17-12-26-15-9-5-6-10-16(15)27-17/h2-11,17H,12H2,1H3,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.423 kcal/mol

Physical Properties
Molecular Weight: 395.435 g/mol	logS: -6.21449	SlogP: 3.9802	Reactive groups: 0

Topological Properties
Globularity: 0.0175924	Sterimol/B1: 2.1592	Sterimol/B2: 2.69155	Sterimol/B3: 3.3106
Sterimol/B4: 11.9841	Sterimol/L: 18.5137

Surface and Volume Properties
Accessible surface: 649.934	Positive charged surface: 379.06	Negative charged surface: 270.873	Volume: 351.5
Hydrophobic surface: 569.285	Hydrophilic surface: 80.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.